3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase ID: 265033
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: O1c2c(CC(C1)N)cccc2
• Canonical SMILES: NC1COc2c(C1)cccc2
• InChI: InChI=1S/C9H11NO/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-4,8H,5-6,10H2
• InChIKey: SVWDNDQOXZHBRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: 3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: 3,4-dihydro-2H-1-benzopyran-3-amine; 3,4-dihydro-2H-chromen-3-ylamine; CHROMAN-3-YLAMINE

Database IDs

• CAS Number: 59108-53-1
• MDL Number: MFCD04114513
• PubChem SID: 164320943
• PubChem CID: 205709

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.832979
• LogD (pH = 7.4): -0.6783779
• Log P: 1.1182463
• Molar Refractivity: 43.4508 cm^3
• Polarizability: 17.254055 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.263

Product Information

• Purity: 95%; 98%